Mrv0541 02251208052D          

  9  8  0  0  1  0            999 V2000
   10.9300  -11.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7550  -11.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1675  -12.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1675  -10.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9925  -10.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4050  -10.1087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9925   -9.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -10.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6425   -9.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040917

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3/t5-/m0/s1

> <INCHI_KEY>
KMZHZAAOEWVPSE-YFKPBYRVSA-N

> <FORMULA>
C5H10O4

> <MOLECULAR_WEIGHT>
134.1305

> <EXACT_MASS>
134.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.107607801416863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl acetate

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.3978886123333332

> <ALOGPS_LOGS>
0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561715005356607

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619259107843458

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686842423156357

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
29.667599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-Glycerol 1-acetate

> <CAS>
106-61-6

$$$$